CID 134816737

(5s,10r)-7,9-dibromo-n-[(2s)-3-[2,6-dibromo-4-[2-[[(5s,10r)-7,9-dibromo-10-hydroxy-8-methyl-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-1-hydroxy-ethyl]phenoxy]-2-hydroxy-propyl]-10-hydroxy-8-methyl-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide

Structural Information

Molecular Formula
C31H30Br6N4O9
SMILES
CC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NC[C@@H](COC3=C(C=C(C=C3Br)C(CNC(=O)C4=NO[C@@]5(C4)C=C(C(=C([C@@H]5O)Br)C)Br)O)Br)O)C=C1Br)O)Br
InChI
InChI=1S/C31H30Br6N4O9/c1-12-18(34)5-30(26(44)23(12)36)7-20(40-49-30)28(46)38-9-15(42)11-48-25-16(32)3-14(4-17(25)33)22(43)10-39-29(47)21-8-31(50-41-21)6-19(35)13(2)24(37)27(31)45/h3-6,15,22,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t15-,22?,26-,27-,30+,31+/m0/s1
InChIKey
GESDBQPVQOTXTL-VPCYLKBBSA-N
Compound name
(5S,6R)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1075.7113 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.7186 308.5
[M+Na]+ 1098.7005 308.9
[M-H]- 1074.7040 308.5
[M+NH4]+ 1093.7451 308.7
[M+K]+ 1114.6745 308.5
[M+H-H2O]+ 1058.7086 307.3
[M+HCOO]- 1120.7095 308.7
[M+CH3COO]- 1134.7252 257.2
[M+Na-2H]- 1096.6860 309.8
[M]+ 1075.7108 309.8
[M]- 1075.7118 309.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.